(6R,8aS)-6-[8-amino-5-chloro-1-[4-[(1S)-1-(3-cyclopropylphenyl)ethyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one

C31H32ClN5O — CID 145112707

IUPAC(6R,8aS)-6-[8-amino-5-chloro-1-[4-[(1S)-1-(3-cyclopropylphenyl)ethyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one
SMILESC[C@@H](c1ccc(-c2nc([C@@H]3CC[C@H]4CCC(=O)N4C3)n3c(Cl)cnc(N)c23)cc1)c1cccc(C2CC2)c1
InChIInChI=1S/C31H32ClN5O/c1-18(22-3-2-4-23(15-22)20-7-8-20)19-5-9-21(10-6-19)28-29-30(33)34-16-26(32)37(29)31(35-28)24-11-12-25-13-14-27(38)36(25)17-24/h2-6,9-10,15-16,18,20,24-25H,7-8,11-14,17H2,1H3,(H2,33,34)/t18-,24+,25-/m0/s1
InChIKeyGNPXYJOZFWRBMO-MUEKUWCCSA-N
MW526.08 g/mol
LogP6.53
Rot. Bonds5

About (6R,8aS)-6-[8-amino-5-chloro-1-[4-[(1S)-1-(3-cyclopropylphenyl)ethyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one

(6R,8aS)-6-[8-amino-5-chloro-1-[4-[(1S)-1-(3-cyclopropylphenyl)ethyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one (PubChem CID 145112707) has the molecular formula C31H32ClN5O and a molecular weight of 526.08 g/mol. Its IUPAC name is (6R,8aS)-6-[8-amino-5-chloro-1-[4-[(1S)-1-(3-cyclopropylphenyl)ethyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one.

Molecular Properties

Compound Name(6R,8aS)-6-[8-amino-5-chloro-1-[4-[(1S)-1-(3-cyclopropylphenyl)ethyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one
PubChem CID145112707
Molecular FormulaC31H32ClN5O
Molecular Weight526.08 g/mol
Exact Mass525.23
IUPAC Name(6R,8aS)-6-[8-amino-5-chloro-1-[4-[(1S)-1-(3-cyclopropylphenyl)ethyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one
SMILESC[C@@H](c1ccc(-c2nc([C@@H]3CC[C@H]4CCC(=O)N4C3)n3c(Cl)cnc(N)c23)cc1)c1cccc(C2CC2)c1
InChIInChI=1S/C31H32ClN5O/c1-18(22-3-2-4-23(15-22)20-7-8-20)19-5-9-21(10-6-19)28-29-30(33)34-16-26(32)37(29)31(35-28)24-11-12-25-13-14-27(38)36(25)17-24/h2-6,9-10,15-16,18,20,24-25H,7-8,11-14,17H2,1H3,(H2,33,34)/t18-,24+,25-/m0/s1
InChIKeyGNPXYJOZFWRBMO-MUEKUWCCSA-N
XLogP6.53
TPSA76.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.08
LogP ≤ 56.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (6R,8aS)-6-[8-amino-5-chloro-1-[4-[(1S)-1-(3-cyclopropylphenyl)ethyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (6R,8aS)-6-[8-amino-5-chloro-1-[4-[(1S)-1-(3-cyclopropylphenyl)ethyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one?
The IUPAC name of (6R,8aS)-6-[8-amino-5-chloro-1-[4-[(1S)-1-(3-cyclopropylphenyl)ethyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one (CID 145112707) is (6R,8aS)-6-[8-amino-5-chloro-1-[4-[(1S)-1-(3-cyclopropylphenyl)ethyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one.
What is the SMILES notation for (6R,8aS)-6-[8-amino-5-chloro-1-[4-[(1S)-1-(3-cyclopropylphenyl)ethyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one?
The canonical SMILES for (6R,8aS)-6-[8-amino-5-chloro-1-[4-[(1S)-1-(3-cyclopropylphenyl)ethyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one is C[C@@H](c1ccc(-c2nc([C@@H]3CC[C@H]4CCC(=O)N4C3)n3c(Cl)cnc(N)c23)cc1)c1cccc(C2CC2)c1.
What is the InChIKey of (6R,8aS)-6-[8-amino-5-chloro-1-[4-[(1S)-1-(3-cyclopropylphenyl)ethyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one?
The InChIKey is GNPXYJOZFWRBMO-MUEKUWCCSA-N. The full InChI is InChI=1S/C31H32ClN5O/c1-18(22-3-2-4-23(15-22)20-7-8-20)19-5-9-21(10-6-19)28-29-30(33)34-16-26(32)37(29)31(35-28)24-11-12-25-13-14-27(38)36(25)17-24/h2-6,9-10,15-16,18,20,24-25H,7-8,11-14,17H2,1H3,(H2,33,34)/t18-,24+,25-/m0/s1.
What are the key properties of (6R,8aS)-6-[8-amino-5-chloro-1-[4-[(1S)-1-(3-cyclopropylphenyl)ethyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one?
(6R,8aS)-6-[8-amino-5-chloro-1-[4-[(1S)-1-(3-cyclopropylphenyl)ethyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one has a molecular weight of 526.08 g/mol, XLogP of 6.53, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6R,8aS)-6-[8-amino-5-chloro-1-[4-[(1S)-1-(3-cyclopropylphenyl)ethyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one is sourced from PubChem (CID 145112707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).